4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione

C13H9F2N3O2 — CID 83215790

IUPAC4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
SMILESCn1cncc1CN1C(=O)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C13H9F2N3O2/c1-17-6-16-4-7(17)5-18-11-9(15)3-2-8(14)10(11)12(19)13(18)20/h2-4,6H,5H2,1H3
InChIKeyIRUBTSOCJULLEI-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.43
Rot. Bonds2

About 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione

4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione (PubChem CID 83215790) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
PubChem CID83215790
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
SMILESCn1cncc1CN1C(=O)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C13H9F2N3O2/c1-17-6-16-4-7(17)5-18-11-9(15)3-2-8(14)10(11)12(19)13(18)20/h2-4,6H,5H2,1H3
InChIKeyIRUBTSOCJULLEI-UHFFFAOYSA-N
XLogP1.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The IUPAC name of 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione (CID 83215790) is 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The canonical SMILES for 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione is Cn1cncc1CN1C(=O)C(=O)c2c(F)ccc(F)c21.
What is the InChIKey of 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The InChIKey is IRUBTSOCJULLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c1-17-6-16-4-7(17)5-18-11-9(15)3-2-8(14)10(11)12(19)13(18)20/h2-4,6H,5H2,1H3.
What are the key properties of 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione has a molecular weight of 277.23 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 83215790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).